TABLE 2.

ROE violations of the best four structures of the CsA-Mg(II) complex

		Maximum violation (nm)	1	2	3	4
MeBmt1 HNMe	MeBmt1 OH	0.01	–	–	*	+
MeBmt1 OH	MeBmt1 Hγ	0.02	+	*	+	+
MeBmt1 OH	Ala7 Hα	0.01	+	+	+	*
MeBmt1 Hζ	MeBmt1 Hδ	0.04	+	+	+	*
MeBmt1 Hδ	MeBmt1 Hγ	0.015	+	+	+	*
Abu2 Hβ	Abu2 Hβ′	0.02	+	+	+	*
Sar3 HNMe	Ala7 Hβ	0.02	*	+	+	+
Sar3 Hα′	D-Ala8 Hβ	0.01	*	–	–	–
MeLeu4 Hα	MeLeu4 Hβ	0.02	*	+	+	+
Ala7 Hα	D-Ala8 HN	0.03	+	+	*	+
D-Ala8 Hα	MeLeu9 HNMe	0.04	+	*	+	+
MeLeu9 HNMe	MeLeu9 Hα	0.07	+	*	+	+
MeLeu9 HNMe	MeLeu9 Hβ	0.01	–	*	–	–
MeLeu9 Hα	MeVal11 HNMe	0.02	*	+	+	+
MeLeu10 Hβ	MeLeu10 Hγ	0.03	+	*	+	+
MeVal11 HNMe	MeVal11 Hβ	0.01	–	–	*	+

The “+” symbol indicates a violation and the “*” symbol indicates the structure with the maximum violation.